methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C13H16O7 — CID 57380036

IUPACmethyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O7/c1-7(14)11(12(17)18-4)9(15)5-8-6-10(16)20-13(2,3)19-8/h6,11H,5H2,1-4H3
InChIKeyXXFLZROAYLDPPK-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.52
Rot. Bonds5

About methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 57380036) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID57380036
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O7/c1-7(14)11(12(17)18-4)9(15)5-8-6-10(16)20-13(2,3)19-8/h6,11H,5H2,1-4H3
InChIKeyXXFLZROAYLDPPK-UHFFFAOYSA-N
XLogP0.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 57380036) is methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is COC(=O)C(C(C)=O)C(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is XXFLZROAYLDPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-7(14)11(12(17)18-4)9(15)5-8-6-10(16)20-13(2,3)19-8/h6,11H,5H2,1-4H3.
What are the key properties of methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 284.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 57380036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).